4,4′-diisocyanate-3,3′-dimethylbiphenylmethane

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:139-25-3

MDL number:MFCD00019910

EINECS number:None

RTECS number:NQ8820000

BRN number:None

PubChem ID:None

Physical property data

None

Toxicological data

Acute toxicity data :

Mouse abdominal cavity LD50：320mg/kg

Ecological data

None

Molecular structure data

Molecular property data:

1、 Molar refractive index：83.23

2, Molar volume(m³/mol):251.5

3, Isotonic specific volume（90.2K）：636.9

4, Surface tension（3.0 dyne/cm SPAN>): 41.1

5, Polarizability（ 0.5 10^-24cm³): 32.99

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 6.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 58.9

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 398

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

LY: Arial; mso-font-kerning: 0pt; mso-fareast-font-family: Arial”>10^-24cm³ ): 32.99

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 6.2

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 58.9

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 398

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None